methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate

C26H20O6 — CID 172869673

IUPACmethyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C(=O)C(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C26H20O6/c1-30-22-14-13-21(16-23(22)31-2)25(28)24(27)20-6-4-5-18(15-20)8-7-17-9-11-19(12-10-17)26(29)32-3/h4-6,9-16H,1-3H3
InChIKeyOZQPOXSKFCIPPA-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate

methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate (PubChem CID 172869673) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
PubChem CID172869673
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Namemethyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C(=O)C(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C26H20O6/c1-30-22-14-13-21(16-23(22)31-2)25(28)24(27)20-6-4-5-18(15-20)8-7-17-9-11-19(12-10-17)26(29)32-3/h4-6,9-16H,1-3H3
InChIKeyOZQPOXSKFCIPPA-UHFFFAOYSA-N
XLogP3.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate (CID 172869673) is methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cccc(C(=O)C(=O)c3ccc(OC)c(OC)c3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate?
The InChIKey is OZQPOXSKFCIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6/c1-30-22-14-13-21(16-23(22)31-2)25(28)24(27)20-6-4-5-18(15-20)8-7-17-9-11-19(12-10-17)26(29)32-3/h4-6,9-16H,1-3H3.
What are the key properties of methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate?
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 172869673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).